Density functional study on the electronic and magnetic properties of two-dimensional hexagonal boron nitride containing vacancy
Density functional study on the electronic and magnetic properties of two-dimensional hexagonal boron nitride containing vacancy
复制标题
含空位二维六方氮化硼电子和磁性能的密度泛函研究
DOI：
10.7498/aps.62.203101
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发表时间：
2013-10-01
影响因子：
1
通讯作者：
Mao Yu-Lian
中科院分区：
文献类型：
--
作者：
Wei Zhe;Yuan Jian-Mei;Mao Yu-Lian
According to density functional first-principles calculations, we study the electronic and magnetic properties of two-dimensional h-BN containing lattice vacancies: B atom vacancy (V-B), N atom vacancy (V-N) and BN pair vacancies (V-BN). In microstructures, the neighbored N atoms around vacancy in V-B system are constructed into an isosceles triangle; the neighbored B atoms around vacancy in V-N system are constructed into an equilateral triangle; and the neighbored atoms around BN pair vacancies are constructed into a keystone. The calculations on band structures and density of states show that the significant spin polarization exists in two-dimensional h-BN containing single vacancy defects, while the BN pair vacancy system exhibits non-spin polarization. Three kinds of vacancy defects make the band gap change from direct band gap to indirect band gap. For the VB system, the total magnetic moment is 1.00 mu(B), due to the contribution from the neighbored N atoms around vacancy. The directions of magnetic moment in three neighbored N atoms around vacancy are different. Among them, ferromagnetic and anti-ferromagnetic coupling are coexisting. For the V-N system, the total magnetic moment in the entire calculated supercell is also 1.00 mu(B) and presents a certain distribution in the area around the vacancy.
